4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol

C31H36ClN7O — CID 10973721

IUPAC4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C31H36ClN7O/c1-37(19-5-6-24-9-13-26(32)14-10-24)30-34-29(33-18-17-25-11-15-28(40)16-12-25)35-31(36-30)39-22-20-38(21-23-39)27-7-3-2-4-8-27/h2-4,7-16,40H,5-6,17-23H2,1H3,(H,33,34,35,36)
InChIKeyFYNYXIQAMMZVGS-UHFFFAOYSA-N
MW558.13 g/mol
LogP5.28
Rot. Bonds11

About 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 10973721) has the molecular formula C31H36ClN7O and a molecular weight of 558.13 g/mol. Its IUPAC name is 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID10973721
Molecular FormulaC31H36ClN7O
Molecular Weight558.13 g/mol
Exact Mass557.27
IUPAC Name4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3ccccc3)CC2)n1
InChIInChI=1S/C31H36ClN7O/c1-37(19-5-6-24-9-13-26(32)14-10-24)30-34-29(33-18-17-25-11-15-28(40)16-12-25)35-31(36-30)39-22-20-38(21-23-39)27-7-3-2-4-8-27/h2-4,7-16,40H,5-6,17-23H2,1H3,(H,33,34,35,36)
InChIKeyFYNYXIQAMMZVGS-UHFFFAOYSA-N
XLogP5.28
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.13
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 10973721) is 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3ccccc3)CC2)n1.
What is the InChIKey of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is FYNYXIQAMMZVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN7O/c1-37(19-5-6-24-9-13-26(32)14-10-24)30-34-29(33-18-17-25-11-15-28(40)16-12-25)35-31(36-30)39-22-20-38(21-23-39)27-7-3-2-4-8-27/h2-4,7-16,40H,5-6,17-23H2,1H3,(H,33,34,35,36).
What are the key properties of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 558.13 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-phenylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 10973721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).